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CHEMDIV-ZINC06917901

 MMsINC code: MMs01062077
Type: Neutral
Formula: C25H30N4O
SMILES:   O=C(NC1CCN(CC1)Cc1ccccc1)c1cc2nc(CC)c(nc2cc1)CC
InChI:   InChI=1/C25H30N4O/c1-3-21-22(4-2)28-24-16-19(10-11-23(24)27-21)25(30)26-20-12-14-29(15-13-20)17-18-8-6-5-7-9-18/h5-11,16,20H,3-4,12-15,17H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -4.0787  SlogP: 4.41534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415321  Sterimol/B1: 3.09005  Sterimol/B2: 3.98139  Sterimol/B3: 4.17555
  Sterimol/B4: 6.48975  Sterimol/L: 21.39 
 
 Surface and Volume Properties
  Accessible surface: 727.961  Positive charged surface: 491.493  Negative charged surface: 236.467  Volume: 414.25
  Hydrophobic surface: 612.661  Hydrophilic surface: 115.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01062078
CHEMDIV-ZINC06917901